5-[[4-(aminomethyl)oxane-4-carbonyl]amino]pyridine-2-carboxylic acid

C13H17N3O4 — CID 115439810

IUPAC5-[[4-(aminomethyl)oxane-4-carbonyl]amino]pyridine-2-carboxylic acid
SMILESNCC1(C(=O)Nc2ccc(C(=O)O)nc2)CCOCC1
InChIInChI=1S/C13H17N3O4/c14-8-13(3-5-20-6-4-13)12(19)16-9-1-2-10(11(17)18)15-7-9/h1-2,7H,3-6,8,14H2,(H,16,19)(H,17,18)
InChIKeyXQGKUPASHISHMZ-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.47
Rot. Bonds4

About 5-[[4-(aminomethyl)oxane-4-carbonyl]amino]pyridine-2-carboxylic acid

5-[[4-(aminomethyl)oxane-4-carbonyl]amino]pyridine-2-carboxylic acid (PubChem CID 115439810) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-[[4-(aminomethyl)oxane-4-carbonyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(aminomethyl)oxane-4-carbonyl]amino]pyridine-2-carboxylic acid
PubChem CID115439810
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name5-[[4-(aminomethyl)oxane-4-carbonyl]amino]pyridine-2-carboxylic acid
SMILESNCC1(C(=O)Nc2ccc(C(=O)O)nc2)CCOCC1
InChIInChI=1S/C13H17N3O4/c14-8-13(3-5-20-6-4-13)12(19)16-9-1-2-10(11(17)18)15-7-9/h1-2,7H,3-6,8,14H2,(H,16,19)(H,17,18)
InChIKeyXQGKUPASHISHMZ-UHFFFAOYSA-N
XLogP0.47
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-aminooxane-4-carbonyl)amino]pyridine-2-carboxylic acid
CID 115295266
4-(aminomethyl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]oxane-4-carboxamide
CID 120939094
1-(aminomethyl)-N-(6-morpholin-4-yl-3-pyridinyl)cyclobutane-1-carboxamide
CID 115447710
4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
CID 113310082
4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120920865
1-(aminomethyl)-N-(6-morpholin-4-yl-3-pyridinyl)cyclopentane-1-carboxamide;dihydrochloride
CID 119839666
4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid
CID 115439486
N-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide
CID 120922553
4-(aminomethyl)-N-(2-phenyl-4-pyridinyl)oxane-4-carboxamide
CID 120941121
4-(aminomethyl)-N-thiophen-3-yloxane-4-carboxamide;hydrochloride
CID 120933240
4-(aminomethyl)-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]oxane-4-carboxamide
CID 120941701
4-(aminomethyl)-N-(4-methyl-3-sulfamoylphenyl)oxane-4-carboxamide
CID 120919382

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(aminomethyl)oxane-4-carbonyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[4-(aminomethyl)oxane-4-carbonyl]amino]pyridine-2-carboxylic acid (CID 115439810) is 5-[[4-(aminomethyl)oxane-4-carbonyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[4-(aminomethyl)oxane-4-carbonyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[4-(aminomethyl)oxane-4-carbonyl]amino]pyridine-2-carboxylic acid is NCC1(C(=O)Nc2ccc(C(=O)O)nc2)CCOCC1.
What is the InChIKey of 5-[[4-(aminomethyl)oxane-4-carbonyl]amino]pyridine-2-carboxylic acid?
The InChIKey is XQGKUPASHISHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-8-13(3-5-20-6-4-13)12(19)16-9-1-2-10(11(17)18)15-7-9/h1-2,7H,3-6,8,14H2,(H,16,19)(H,17,18).
What are the key properties of 5-[[4-(aminomethyl)oxane-4-carbonyl]amino]pyridine-2-carboxylic acid?
5-[[4-(aminomethyl)oxane-4-carbonyl]amino]pyridine-2-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(aminomethyl)oxane-4-carbonyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 115439810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).